4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid

C29H40N4O10S2 — CID 90905969

About 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid

4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid (PubChem CID 90905969) has the molecular formula C29H40N4O10S2 and a molecular weight of 668.79 g/mol. Its IUPAC name is 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid
• PubChem CID: 90905969
• Molecular Formula: C29H40N4O10S2
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.22
• IUPAC Name: 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid
• SMILES: COc1c(C(=O)O)csc1S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2
• InChI: InChI=1S/C29H40N4O10S2/c1-28(2,3)43-27(39)30-19-12-9-7-5-6-8-11-17-15-29(17,31-22(34)20-13-10-14-33(20)23(19)35)26(38)32-45(40,41)25-21(42-4)18(16-44-25)24(36)37/h8,11,16-17,19-20H,5-7,9-10,12-15H2,1-4H3,(H,30,39)(H,31,34)(H,32,38)(H,36,37)/t17-,19+,20+,29-/m1/s1
• InChIKey: MQIOMSSSTMMOAJ-SAWLCTMNSA-N
• XLogP: 2.54
• TPSA: 197.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid?

The IUPAC name of 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid (CID 90905969) is 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid?

The canonical SMILES for 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid is COc1c(C(=O)O)csc1S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2.

What is the InChIKey of 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid?

The InChIKey is MQIOMSSSTMMOAJ-SAWLCTMNSA-N. The full InChI is InChI=1S/C29H40N4O10S2/c1-28(2,3)43-27(39)30-19-12-9-7-5-6-8-11-17-15-29(17,31-22(34)20-13-10-14-33(20)23(19)35)26(38)32-45(40,41)25-21(42-4)18(16-44-25)24(36)37/h8,11,16-17,19-20H,5-7,9-10,12-15H2,1-4H3,(H,30,39)(H,31,34)(H,32,38)(H,36,37)/t17-,19+,20+,29-/m1/s1.

What are the key properties of 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid?

4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 668.79 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-5-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 90905969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).